REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s9v_1_E DATA FIRST_RESID 3 DATA SEQUENCE SPEDFVYQFK GMcYFTNGTE RVRLVSRSIY NREEIVRFDS DVGEFRAVTL DATA SEQUENCE LGLPAAEYWN SQKDILERKR AAVDRVcRHN YQLELRTTLQ RRVEPTVTIS DATA SEQUENCE PSXXXXXXXX NLLVcSVTDF YPAQIKVRWF RNDQEETAGV VSTPLIRNGD DATA SEQUENCE WTFQILVMLE MTPQRGDVYT cHVEHPSLQS PITVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.585 174.600 -0.026 0.000 1.055 3 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 3 S CB 0.000 63.184 63.200 -0.028 0.000 0.593 4 P HA 0.415 nan 4.420 nan 0.000 0.278 4 P C -0.891 176.369 177.300 -0.067 0.000 1.238 4 P CA -0.501 62.583 63.100 -0.028 0.000 0.794 4 P CB 0.308 32.000 31.700 -0.013 0.000 0.955 5 E N 1.036 121.184 120.200 -0.086 0.000 2.229 5 E HA 0.278 4.629 4.350 0.000 0.000 0.283 5 E C -0.894 175.527 176.600 -0.298 0.000 1.030 5 E CA -0.716 55.559 56.400 -0.210 0.000 0.836 5 E CB 0.942 30.511 29.700 -0.218 0.000 1.068 5 E HN 0.276 nan 8.360 nan 0.000 0.401 6 D N 3.000 123.179 120.400 -0.369 0.000 2.248 6 D HA 0.328 4.968 4.640 0.000 0.000 0.246 6 D C -1.657 174.342 176.300 -0.502 0.000 1.027 6 D CA -0.706 53.121 54.000 -0.288 0.000 0.853 6 D CB 0.822 41.543 40.800 -0.133 0.000 1.243 6 D HN 0.348 nan 8.370 nan 0.000 0.462 7 F N 2.020 121.974 119.950 0.006 0.000 2.449 7 F HA 0.457 4.984 4.527 0.000 0.000 0.342 7 F C -0.144 175.664 175.800 0.014 0.000 1.127 7 F CA -0.835 57.165 58.000 -0.000 0.000 0.975 7 F CB 1.813 40.867 39.000 0.091 0.000 1.146 7 F HN -0.020 nan 8.300 nan 0.000 0.444 8 V N 3.666 123.629 119.914 0.081 0.000 2.680 8 V HA 0.405 4.525 4.120 0.000 0.000 0.309 8 V C -1.345 174.849 176.094 0.167 0.000 1.052 8 V CA -1.201 61.158 62.300 0.097 0.000 0.908 8 V CB 2.089 33.914 31.823 0.005 0.000 1.001 8 V HN 0.637 nan 8.190 nan 0.000 0.431 9 Y N 2.964 123.336 120.300 0.121 0.000 2.425 9 Y HA 0.634 5.184 4.550 0.000 0.000 0.344 9 Y C -0.209 175.783 175.900 0.153 0.000 0.969 9 Y CA -0.334 57.870 58.100 0.173 0.000 1.052 9 Y CB 1.929 40.507 38.460 0.196 0.000 1.215 9 Y HN 0.652 nan 8.280 nan 0.000 0.451 10 Q N 5.553 125.293 119.800 -0.101 0.000 2.347 10 Q HA 0.419 4.759 4.340 0.000 0.000 0.271 10 Q C -2.026 174.033 176.000 0.099 0.000 1.064 10 Q CA -0.972 54.871 55.803 0.067 0.000 0.800 10 Q CB 3.328 32.070 28.738 0.007 0.000 1.304 10 Q HN 0.648 nan 8.270 nan 0.000 0.438 11 F N 1.829 121.850 119.950 0.118 0.000 2.536 11 F HA 0.483 5.010 4.527 0.000 0.000 0.322 11 F C -1.441 174.422 175.800 0.104 0.000 1.144 11 F CA -0.531 57.554 58.000 0.141 0.000 0.924 11 F CB 1.307 40.456 39.000 0.248 0.000 1.181 11 F HN 0.279 nan 8.300 nan 0.000 0.438 12 K N 4.451 124.402 120.400 -0.749 0.000 2.413 12 K HA 0.551 4.871 4.320 0.000 0.000 0.257 12 K C -0.177 175.956 176.600 -0.778 0.000 0.946 12 K CA -0.923 55.032 56.287 -0.552 0.000 0.823 12 K CB 2.026 34.378 32.500 -0.246 0.000 1.109 12 K HN 0.817 nan 8.250 nan 0.000 0.427 13 G N 4.473 112.960 108.800 -0.522 0.000 3.286 13 G HA2 0.228 4.188 3.960 0.000 0.000 0.303 13 G HA3 0.228 4.188 3.960 0.000 0.000 0.303 13 G C 0.027 174.849 174.900 -0.129 0.000 0.974 13 G CA -0.498 44.438 45.100 -0.273 0.000 1.635 13 G HN 0.427 nan 8.290 nan 0.000 0.535 14 M N 0.560 120.079 119.600 -0.136 0.000 2.250 14 M HA 0.356 4.836 4.480 0.000 0.000 0.344 14 M C -0.414 175.796 176.300 -0.151 0.000 1.150 14 M CA -0.148 55.058 55.300 -0.157 0.000 1.147 14 M CB 1.612 34.110 32.600 -0.171 0.000 1.498 14 M HN 0.191 nan 8.290 nan 0.000 0.461 15 c N 2.488 120.910 118.600 -0.298 0.000 2.431 15 c HA 0.604 5.174 4.570 0.000 0.000 0.321 15 c C -1.118 172.600 174.090 -0.620 0.000 1.202 15 c CA -0.913 55.202 56.329 -0.358 0.000 1.398 15 c CB 0.668 43.023 42.510 -0.259 0.000 2.047 15 c HN 0.683 nan 8.230 nan 0.000 0.465 16 Y N 1.943 121.965 120.300 -0.464 0.000 2.352 16 Y HA 0.723 5.273 4.550 0.000 0.000 0.339 16 Y C -0.143 175.450 175.900 -0.513 0.000 0.992 16 Y CA -0.598 57.311 58.100 -0.318 0.000 1.100 16 Y CB 0.858 39.227 38.460 -0.152 0.000 1.192 16 Y HN 0.538 nan 8.280 nan 0.000 0.458 17 F N 0.644 120.682 119.950 0.148 0.000 2.546 17 F HA 0.768 5.295 4.527 0.000 0.000 0.320 17 F C -0.128 175.706 175.800 0.057 0.000 1.076 17 F CA -0.794 57.236 58.000 0.049 0.000 0.928 17 F CB 2.480 41.495 39.000 0.026 0.000 1.189 17 F HN 0.246 nan 8.300 nan 0.000 0.465 18 T N 2.024 116.689 114.554 0.186 0.000 3.041 18 T HA 0.271 4.621 4.350 0.000 0.000 0.321 18 T C -0.892 173.849 174.700 0.068 0.000 1.184 18 T CA -1.089 61.080 62.100 0.115 0.000 1.050 18 T CB 1.359 70.270 68.868 0.073 0.000 1.159 18 T HN 0.606 nan 8.240 nan 0.000 0.469 19 N N 2.229 120.965 118.700 0.060 0.000 2.708 19 N HA -0.212 4.528 4.740 0.000 0.000 0.255 19 N C 0.872 176.389 175.510 0.012 0.000 1.046 19 N CA 1.719 54.791 53.050 0.036 0.000 0.715 19 N CB -1.073 37.428 38.487 0.022 0.000 0.895 19 N HN 1.431 nan 8.380 nan 0.000 0.545 20 G N 0.390 109.200 108.800 0.017 0.000 2.591 20 G HA2 -0.410 3.550 3.960 0.000 0.000 0.298 20 G HA3 -0.410 3.550 3.960 0.000 0.000 0.298 20 G C 0.568 175.282 174.900 -0.310 0.000 1.195 20 G CA 1.558 46.609 45.100 -0.081 0.000 0.989 20 G HN 1.093 nan 8.290 nan 0.000 0.551 21 T N -1.861 112.532 114.554 -0.269 0.000 3.243 21 T HA 0.553 4.903 4.350 0.000 0.000 0.264 21 T C 1.283 175.954 174.700 -0.047 0.000 1.000 21 T CA 1.066 63.053 62.100 -0.188 0.000 0.901 21 T CB 0.840 69.602 68.868 -0.177 0.000 1.083 21 T HN 0.627 nan 8.240 nan 0.000 0.559 22 E N 1.234 121.416 120.200 -0.031 0.000 2.046 22 E HA 0.060 4.410 4.350 0.000 0.000 0.190 22 E C 0.300 176.899 176.600 -0.003 0.000 0.982 22 E CA 0.617 57.012 56.400 -0.008 0.000 0.800 22 E CB 0.193 29.892 29.700 -0.002 0.000 0.756 22 E HN 0.244 nan 8.360 nan 0.000 0.449 23 R N 0.435 120.937 120.500 0.003 0.000 2.310 23 R HA 0.366 4.706 4.340 0.000 0.000 0.324 23 R C -1.386 174.909 176.300 -0.008 0.000 0.955 23 R CA -0.268 55.831 56.100 -0.002 0.000 0.830 23 R CB 1.675 31.976 30.300 0.002 0.000 1.154 23 R HN -0.139 nan 8.270 nan 0.000 0.458 24 V N 3.431 123.323 119.914 -0.037 0.000 2.577 24 V HA 0.552 4.672 4.120 0.000 0.000 0.303 24 V C -0.670 175.361 176.094 -0.104 0.000 1.042 24 V CA -0.889 61.345 62.300 -0.110 0.000 0.872 24 V CB 2.082 33.858 31.823 -0.078 0.000 0.998 24 V HN 0.627 nan 8.190 nan 0.000 0.423 25 R N 4.344 124.769 120.500 -0.125 0.000 2.513 25 R HA 0.731 5.071 4.340 0.000 0.000 0.301 25 R C -1.650 174.652 176.300 0.005 0.000 0.968 25 R CA -0.528 55.539 56.100 -0.055 0.000 0.872 25 R CB 1.708 31.961 30.300 -0.077 0.000 1.177 25 R HN 0.750 nan 8.270 nan 0.000 0.444 26 L N 4.967 126.203 121.223 0.021 0.000 2.309 26 L HA 0.683 5.024 4.340 0.000 0.000 0.282 26 L C -1.419 175.522 176.870 0.119 0.000 1.036 26 L CA -0.764 54.115 54.840 0.065 0.000 0.806 26 L CB 1.669 43.774 42.059 0.077 0.000 1.220 26 L HN 0.507 nan 8.230 nan 0.000 0.429 27 V N 3.769 123.770 119.914 0.145 0.000 2.488 27 V HA 0.341 4.461 4.120 0.000 0.000 0.293 27 V C -0.283 175.866 176.094 0.091 0.000 1.027 27 V CA -0.491 61.889 62.300 0.134 0.000 0.862 27 V CB 1.721 33.642 31.823 0.164 0.000 1.008 27 V HN 0.874 nan 8.190 nan 0.000 0.428 28 S N 5.323 121.100 115.700 0.128 0.000 2.480 28 S HA 0.779 5.249 4.470 0.000 0.000 0.286 28 S C -0.398 174.258 174.600 0.092 0.000 1.180 28 S CA -0.913 57.317 58.200 0.050 0.000 1.075 28 S CB 1.298 64.655 63.200 0.261 0.000 0.996 28 S HN 0.709 nan 8.310 nan 0.000 0.487 29 R N 1.857 122.309 120.500 -0.080 0.000 2.476 29 R HA 0.485 4.826 4.340 0.000 0.000 0.305 29 R C -1.066 175.301 176.300 0.113 0.000 0.965 29 R CA -0.468 55.658 56.100 0.044 0.000 0.867 29 R CB 2.018 32.312 30.300 -0.009 0.000 1.176 29 R HN 0.615 nan 8.270 nan 0.000 0.447 30 S N 4.220 120.086 115.700 0.277 0.000 2.422 30 S HA 0.429 4.899 4.470 0.000 0.000 0.298 30 S C -0.039 174.576 174.600 0.024 0.000 1.118 30 S CA -0.653 57.711 58.200 0.272 0.000 1.083 30 S CB 0.532 64.002 63.200 0.450 0.000 0.971 30 S HN 0.344 nan 8.310 nan 0.000 0.478 31 I N 3.579 124.040 120.570 -0.181 0.000 2.404 31 I HA 0.302 4.472 4.170 0.000 0.000 0.293 31 I C -0.610 175.377 176.117 -0.216 0.000 0.992 31 I CA -0.973 60.242 61.300 -0.141 0.000 1.149 31 I CB 0.882 38.832 38.000 -0.083 0.000 1.315 31 I HN 0.598 nan 8.210 nan 0.000 0.446 32 Y N 7.901 128.113 120.300 -0.146 0.000 2.353 32 Y HA 0.325 4.875 4.550 0.000 0.000 0.340 32 Y C 0.939 176.844 175.900 0.008 0.000 0.972 32 Y CA 0.019 58.093 58.100 -0.042 0.000 1.157 32 Y CB 0.428 38.914 38.460 0.043 0.000 1.157 32 Y HN 0.726 nan 8.280 nan 0.000 0.495 33 N N 3.202 121.689 118.700 -0.356 0.000 2.255 33 N HA -0.354 4.386 4.740 0.000 0.000 0.167 33 N C 0.490 175.921 175.510 -0.132 0.000 0.511 33 N CA 2.187 55.062 53.050 -0.292 0.000 1.462 33 N CB -0.655 37.585 38.487 -0.412 0.000 1.370 33 N HN 0.780 nan 8.380 nan 0.000 0.407 34 R N 2.408 122.851 120.500 -0.095 0.000 2.565 34 R HA 0.127 4.467 4.340 0.000 0.000 0.347 34 R C -0.431 175.863 176.300 -0.010 0.000 1.010 34 R CA 0.022 56.096 56.100 -0.043 0.000 1.126 34 R CB 0.557 30.834 30.300 -0.038 0.000 1.331 34 R HN 0.555 nan 8.270 nan 0.000 0.552 35 E N 1.210 121.419 120.200 0.014 0.000 2.145 35 E HA 0.199 4.549 4.350 0.000 0.000 0.270 35 E C -1.026 175.612 176.600 0.064 0.000 0.906 35 E CA -0.599 55.830 56.400 0.049 0.000 0.761 35 E CB 1.800 31.547 29.700 0.078 0.000 1.116 35 E HN -0.040 nan 8.360 nan 0.000 0.408 36 E N 4.016 124.247 120.200 0.051 0.000 2.351 36 E HA 0.028 4.378 4.350 0.000 0.000 0.266 36 E C 0.605 177.256 176.600 0.086 0.000 1.031 36 E CA -0.059 56.378 56.400 0.062 0.000 0.911 36 E CB 0.524 30.258 29.700 0.056 0.000 0.986 36 E HN 0.773 nan 8.360 nan 0.000 0.446 37 I N 1.611 122.245 120.570 0.107 0.000 3.339 37 I HA 0.190 4.360 4.170 0.000 0.000 0.285 37 I C -0.262 175.939 176.117 0.139 0.000 1.201 37 I CA -0.242 61.124 61.300 0.110 0.000 1.434 37 I CB 0.709 38.770 38.000 0.102 0.000 1.152 37 I HN 0.108 nan 8.210 nan 0.000 0.443 38 V N 1.509 121.547 119.914 0.206 0.000 2.925 38 V HA 0.600 4.720 4.120 0.000 0.000 0.311 38 V C -0.639 175.662 176.094 0.345 0.000 1.104 38 V CA -0.630 61.851 62.300 0.301 0.000 0.954 38 V CB 2.175 34.256 31.823 0.430 0.000 1.022 38 V HN 0.351 nan 8.190 nan 0.000 0.427 39 R N 2.319 123.037 120.500 0.364 0.000 2.668 39 R HA 0.580 4.920 4.340 0.000 0.000 0.272 39 R C -2.512 173.954 176.300 0.277 0.000 1.019 39 R CA -0.587 55.690 56.100 0.295 0.000 0.894 39 R CB 2.326 32.714 30.300 0.147 0.000 1.228 39 R HN 0.665 nan 8.270 nan 0.000 0.460 40 F N 3.653 123.631 119.950 0.047 0.000 2.434 40 F HA 0.332 4.859 4.527 0.000 0.000 0.355 40 F C -1.021 174.709 175.800 -0.117 0.000 1.115 40 F CA -0.645 57.238 58.000 -0.196 0.000 1.010 40 F CB 1.259 39.944 39.000 -0.524 0.000 1.234 40 F HN 0.406 nan 8.300 nan 0.000 0.439 41 D N 3.325 123.379 120.400 -0.576 0.000 2.349 41 D HA 0.131 4.771 4.640 0.000 0.000 0.232 41 D C 1.002 176.983 176.300 -0.532 0.000 1.071 41 D CA 0.030 53.815 54.000 -0.359 0.000 0.832 41 D CB 1.938 42.583 40.800 -0.258 0.000 1.086 41 D HN 0.594 nan 8.370 nan 0.000 0.504 42 S N 2.761 118.323 115.700 -0.231 0.000 2.440 42 S HA -0.193 4.277 4.470 0.000 0.000 0.238 42 S C 1.142 175.644 174.600 -0.163 0.000 1.010 42 S CA 0.815 58.942 58.200 -0.121 0.000 0.972 42 S CB 0.083 63.310 63.200 0.045 0.000 0.774 42 S HN 0.417 nan 8.310 nan 0.000 0.501 43 D N 1.037 121.334 120.400 -0.172 0.000 2.224 43 D HA 0.058 4.698 4.640 0.000 0.000 0.205 43 D C 1.909 178.112 176.300 -0.161 0.000 0.965 43 D CA 0.621 54.537 54.000 -0.140 0.000 0.852 43 D CB -0.103 40.620 40.800 -0.129 0.000 0.947 43 D HN 0.385 nan 8.370 nan 0.000 0.494 44 V N -0.726 119.044 119.914 -0.240 0.000 2.500 44 V HA 0.164 4.285 4.120 0.000 0.000 0.243 44 V C 1.913 177.859 176.094 -0.248 0.000 1.039 44 V CA 1.248 63.412 62.300 -0.227 0.000 1.053 44 V CB -0.095 31.579 31.823 -0.248 0.000 0.695 44 V HN 0.363 nan 8.190 nan 0.000 0.463 45 G N 1.043 109.594 108.800 -0.415 0.000 2.175 45 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 45 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 45 G C 0.113 174.879 174.900 -0.223 0.000 0.982 45 G CA 0.429 45.363 45.100 -0.277 0.000 0.641 45 G HN 0.741 nan 8.290 nan 0.000 0.527 46 E N -0.965 118.988 120.200 -0.411 0.000 2.445 46 E HA 0.685 5.036 4.350 0.000 0.000 0.279 46 E C -0.865 175.662 176.600 -0.121 0.000 1.018 46 E CA -1.444 54.926 56.400 -0.050 0.000 0.816 46 E CB 0.678 30.431 29.700 0.089 0.000 1.356 46 E HN 0.063 nan 8.360 nan 0.000 0.462 47 F N 0.883 121.009 119.950 0.294 0.000 2.471 47 F HA 0.382 4.909 4.527 0.000 0.000 0.353 47 F C 0.729 176.628 175.800 0.164 0.000 1.113 47 F CA -0.046 58.149 58.000 0.325 0.000 1.262 47 F CB 0.767 40.052 39.000 0.476 0.000 1.146 47 F HN 0.121 nan 8.300 nan 0.000 0.578 48 R N 1.880 122.563 120.500 0.305 0.000 2.574 48 R HA 0.556 4.896 4.340 0.000 0.000 0.288 48 R C -0.907 175.503 176.300 0.183 0.000 1.004 48 R CA -1.115 55.091 56.100 0.177 0.000 0.895 48 R CB 1.748 32.090 30.300 0.071 0.000 1.191 48 R HN 0.694 nan 8.270 nan 0.000 0.444 49 A N 1.782 124.684 122.820 0.137 0.000 2.388 49 A HA 0.233 4.553 4.320 0.000 0.000 0.257 49 A C 1.047 178.682 177.584 0.085 0.000 1.095 49 A CA -0.276 51.827 52.037 0.111 0.000 0.791 49 A CB 0.696 19.735 19.000 0.065 0.000 1.029 49 A HN 0.604 nan 8.150 nan 0.000 0.489 50 V N 1.725 121.690 119.914 0.085 0.000 3.565 50 V HA 0.272 4.392 4.120 0.000 0.000 0.260 50 V C 0.617 176.741 176.094 0.051 0.000 1.231 50 V CA 1.813 64.150 62.300 0.062 0.000 1.100 50 V CB -0.497 31.365 31.823 0.064 0.000 0.807 50 V HN 1.287 nan 8.190 nan 0.000 0.454 51 T N -3.542 111.044 114.554 0.053 0.000 2.883 51 T HA 0.444 4.794 4.350 0.000 0.000 0.301 51 T C 0.542 175.261 174.700 0.031 0.000 1.158 51 T CA -0.293 61.833 62.100 0.043 0.000 1.007 51 T CB 1.530 70.430 68.868 0.053 0.000 1.186 51 T HN 0.002 nan 8.240 nan 0.000 0.499 52 L N 0.673 121.908 121.223 0.021 0.000 2.137 52 L HA -0.110 4.230 4.340 0.000 0.000 0.213 52 L C 2.380 179.245 176.870 -0.008 0.000 1.085 52 L CA 0.930 55.774 54.840 0.006 0.000 0.760 52 L CB -0.613 41.448 42.059 0.004 0.000 0.893 52 L HN 0.588 nan 8.230 nan 0.000 0.434 53 L N -0.094 121.126 121.223 -0.005 0.000 2.131 53 L HA -0.120 4.220 4.340 0.000 0.000 0.210 53 L C 2.261 179.109 176.870 -0.036 0.000 1.092 53 L CA 1.974 56.794 54.840 -0.033 0.000 0.759 53 L CB -0.945 41.095 42.059 -0.032 0.000 0.903 53 L HN 0.185 nan 8.230 nan 0.000 0.435 54 G N -2.262 106.537 108.800 -0.002 0.000 3.042 54 G HA2 -0.070 3.890 3.960 0.000 0.000 0.212 54 G HA3 -0.070 3.890 3.960 0.000 0.000 0.212 54 G C 1.446 176.323 174.900 -0.038 0.000 1.166 54 G CA 0.152 45.249 45.100 -0.004 0.000 0.767 54 G HN 0.260 nan 8.290 nan 0.000 0.546 55 L N 1.641 122.846 121.223 -0.031 0.000 1.990 55 L HA 0.002 4.343 4.340 0.000 0.000 0.213 55 L C 0.178 177.001 176.870 -0.078 0.000 1.072 55 L CA 2.187 57.008 54.840 -0.033 0.000 0.755 55 L CB -0.978 41.068 42.059 -0.022 0.000 0.889 55 L HN 0.060 nan 8.230 nan 0.000 0.432 56 P HA -0.188 nan 4.420 nan 0.000 0.214 56 P C 1.595 178.745 177.300 -0.251 0.000 1.163 56 P CA 2.205 65.216 63.100 -0.148 0.000 0.889 56 P CB -0.226 31.381 31.700 -0.155 0.000 0.790 57 A N -0.142 122.442 122.820 -0.394 0.000 1.883 57 A HA -0.188 4.133 4.320 0.000 0.000 0.217 57 A C 2.347 179.442 177.584 -0.816 0.000 1.186 57 A CA 2.446 53.970 52.037 -0.856 0.000 0.624 57 A CB -1.706 16.682 19.000 -1.021 0.000 0.822 57 A HN 0.201 nan 8.150 nan 0.000 0.444 58 A N -0.392 122.233 122.820 -0.325 0.000 1.883 58 A HA -0.206 4.114 4.320 0.000 0.000 0.217 58 A C 1.964 179.549 177.584 0.002 0.000 1.186 58 A CA 1.752 53.777 52.037 -0.019 0.000 0.624 58 A CB -0.599 18.465 19.000 0.108 0.000 0.822 58 A HN 0.643 nan 8.150 nan 0.000 0.444 59 E N -1.821 118.358 120.200 -0.035 0.000 2.077 59 E HA -0.204 4.146 4.350 0.000 0.000 0.193 59 E C 1.912 178.504 176.600 -0.012 0.000 0.989 59 E CA 1.447 57.847 56.400 0.002 0.000 0.800 59 E CB -0.306 29.393 29.700 -0.001 0.000 0.746 59 E HN 0.770 nan 8.360 nan 0.000 0.452 60 Y N 0.510 120.693 120.300 -0.194 0.000 2.089 60 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 60 Y C 1.893 177.755 175.900 -0.064 0.000 1.139 60 Y CA 1.582 59.573 58.100 -0.180 0.000 1.123 60 Y CB -0.383 37.884 38.460 -0.321 0.000 0.980 60 Y HN 0.117 nan 8.280 nan 0.000 0.493 61 W N 0.800 121.931 121.300 -0.282 0.000 2.350 61 W HA -0.192 4.468 4.660 0.000 0.000 0.289 61 W C 1.911 178.279 176.519 -0.252 0.000 1.215 61 W CA 1.197 58.257 57.345 -0.474 0.000 1.236 61 W CB -1.301 27.570 29.460 -0.982 0.000 1.130 61 W HN 0.242 nan 8.180 nan 0.000 0.541 62 N N -0.090 118.682 118.700 0.121 0.000 2.457 62 N HA -0.105 4.635 4.740 0.000 0.000 0.180 62 N C 1.732 177.281 175.510 0.065 0.000 1.050 62 N CA 1.470 54.639 53.050 0.199 0.000 0.906 62 N CB -0.369 38.246 38.487 0.214 0.000 0.968 62 N HN 0.121 nan 8.380 nan 0.000 0.445 63 S N -0.589 115.077 115.700 -0.057 0.000 2.558 63 S HA 0.105 4.575 4.470 0.000 0.000 0.217 63 S C 0.535 175.069 174.600 -0.109 0.000 0.975 63 S CA -0.004 58.147 58.200 -0.081 0.000 0.912 63 S CB 0.204 63.336 63.200 -0.114 0.000 0.776 63 S HN -0.004 nan 8.310 nan 0.000 0.526 64 Q N 1.706 121.427 119.800 -0.131 0.000 2.465 64 Q HA 0.375 4.715 4.340 0.000 0.000 0.237 64 Q C 0.349 176.344 176.000 -0.008 0.000 1.051 64 Q CA -0.364 55.378 55.803 -0.100 0.000 0.874 64 Q CB 1.299 29.945 28.738 -0.153 0.000 1.207 64 Q HN 0.197 nan 8.270 nan 0.000 0.508 65 K N 1.700 122.102 120.400 0.003 0.000 2.103 65 K HA -0.169 4.151 4.320 0.000 0.000 0.207 65 K C 1.144 177.757 176.600 0.022 0.000 1.048 65 K CA 1.458 57.760 56.287 0.026 0.000 0.930 65 K CB 0.191 32.702 32.500 0.019 0.000 0.716 65 K HN 0.631 nan 8.250 nan 0.000 0.444 66 D N 0.940 121.344 120.400 0.006 0.000 2.097 66 D HA -0.181 4.459 4.640 0.000 0.000 0.195 66 D C 1.869 178.167 176.300 -0.003 0.000 0.989 66 D CA 0.876 54.876 54.000 0.000 0.000 0.827 66 D CB -0.369 40.428 40.800 -0.005 0.000 0.966 66 D HN 0.056 nan 8.370 nan 0.000 0.456 67 I N 0.987 121.557 120.570 -0.001 0.000 2.202 67 I HA -0.138 4.032 4.170 0.000 0.000 0.242 67 I C 2.841 178.981 176.117 0.037 0.000 1.091 67 I CA 0.423 61.720 61.300 -0.005 0.000 1.368 67 I CB -1.077 36.908 38.000 -0.024 0.000 1.058 67 I HN 0.061 nan 8.210 nan 0.000 0.410 68 L N 0.326 121.613 121.223 0.105 0.000 2.042 68 L HA -0.226 4.114 4.340 0.000 0.000 0.210 68 L C 2.729 179.617 176.870 0.030 0.000 1.076 68 L CA 1.389 56.307 54.840 0.131 0.000 0.749 68 L CB -0.384 41.781 42.059 0.177 0.000 0.893 68 L HN 0.252 nan 8.230 nan 0.000 0.432 69 E N 0.103 120.317 120.200 0.023 0.000 2.058 69 E HA -0.219 4.131 4.350 0.000 0.000 0.194 69 E C 2.263 178.845 176.600 -0.030 0.000 0.997 69 E CA 1.287 57.690 56.400 0.005 0.000 0.801 69 E CB -0.143 29.561 29.700 0.007 0.000 0.746 69 E HN 0.492 nan 8.360 nan 0.000 0.450 70 R N 0.471 120.939 120.500 -0.052 0.000 2.092 70 R HA -0.085 4.255 4.340 0.000 0.000 0.231 70 R C 2.348 178.564 176.300 -0.140 0.000 1.119 70 R CA 1.103 57.157 56.100 -0.076 0.000 0.970 70 R CB -0.187 30.070 30.300 -0.073 0.000 0.864 70 R HN -0.076 nan 8.270 nan 0.000 0.440 71 K N 1.290 121.542 120.400 -0.247 0.000 2.057 71 K HA -0.089 4.231 4.320 0.000 0.000 0.207 71 K C 1.958 178.300 176.600 -0.429 0.000 1.049 71 K CA 1.431 57.398 56.287 -0.534 0.000 0.931 71 K CB -0.008 31.834 32.500 -1.098 0.000 0.714 71 K HN 0.015 nan 8.250 nan 0.000 0.440 72 R N -0.716 119.673 120.500 -0.186 0.000 2.148 72 R HA -0.007 4.333 4.340 0.000 0.000 0.227 72 R C 2.000 178.318 176.300 0.030 0.000 1.103 72 R CA 1.081 57.218 56.100 0.062 0.000 0.983 72 R CB -0.181 30.186 30.300 0.111 0.000 0.874 72 R HN 0.198 nan 8.270 nan 0.000 0.451 73 A N 0.672 123.482 122.820 -0.018 0.000 2.072 73 A HA 0.145 4.465 4.320 0.000 0.000 0.216 73 A C 2.214 179.797 177.584 -0.001 0.000 1.156 73 A CA 0.850 52.886 52.037 -0.003 0.000 0.701 73 A CB -0.177 18.816 19.000 -0.012 0.000 0.816 73 A HN 0.318 nan 8.150 nan 0.000 0.458 74 A N -0.315 122.489 122.820 -0.028 0.000 2.024 74 A HA -0.090 4.230 4.320 0.000 0.000 0.220 74 A C 2.186 179.792 177.584 0.037 0.000 1.164 74 A CA 1.663 53.695 52.037 -0.009 0.000 0.643 74 A CB -0.983 17.988 19.000 -0.048 0.000 0.806 74 A HN 0.801 nan 8.150 nan 0.000 0.451 75 V N -0.069 119.873 119.914 0.046 0.000 2.568 75 V HA -0.225 3.895 4.120 0.000 0.000 0.253 75 V C 1.593 177.733 176.094 0.077 0.000 1.072 75 V CA 2.777 65.110 62.300 0.054 0.000 1.084 75 V CB -0.455 31.396 31.823 0.047 0.000 0.676 75 V HN 0.590 nan 8.190 nan 0.000 0.469 76 D N -1.054 119.390 120.400 0.073 0.000 2.394 76 D HA 0.021 4.661 4.640 0.000 0.000 0.226 76 D C 2.186 178.553 176.300 0.113 0.000 0.990 76 D CA 0.591 54.647 54.000 0.094 0.000 0.902 76 D CB -0.076 40.765 40.800 0.068 0.000 1.038 76 D HN 0.374 nan 8.370 nan 0.000 0.499 77 R N 0.695 121.235 120.500 0.067 0.000 2.115 77 R HA -0.041 4.299 4.340 0.000 0.000 0.230 77 R C 1.604 177.940 176.300 0.061 0.000 1.111 77 R CA 0.937 57.055 56.100 0.029 0.000 0.976 77 R CB 0.256 30.547 30.300 -0.015 0.000 0.870 77 R HN -0.007 nan 8.270 nan 0.000 0.445 78 V N -1.367 118.613 119.914 0.109 0.000 2.868 78 V HA -0.123 3.997 4.120 0.000 0.000 0.227 78 V C 2.287 178.526 176.094 0.241 0.000 1.136 78 V CA 0.754 63.146 62.300 0.154 0.000 1.206 78 V CB -0.379 31.507 31.823 0.105 0.000 0.997 78 V HN 0.395 nan 8.190 nan 0.000 0.505 79 c N 0.737 119.466 118.600 0.217 0.000 2.386 79 c HA -0.168 4.402 4.570 0.000 0.000 0.279 79 c C 2.907 177.298 174.090 0.503 0.000 1.208 79 c CA 1.254 57.787 56.329 0.340 0.000 1.747 79 c CB -1.246 41.320 42.510 0.093 0.000 2.046 79 c HN 0.475 nan 8.230 nan 0.000 0.453 80 R N -0.484 120.224 120.500 0.347 0.000 2.115 80 R HA -0.125 4.215 4.340 0.000 0.000 0.230 80 R C 2.113 178.567 176.300 0.256 0.000 1.111 80 R CA 1.638 57.918 56.100 0.299 0.000 0.976 80 R CB -0.597 29.814 30.300 0.184 0.000 0.870 80 R HN 0.742 nan 8.270 nan 0.000 0.445 81 H N 1.398 120.563 119.070 0.158 0.000 2.270 81 H HA -0.054 4.502 4.556 0.000 0.000 0.299 81 H C 1.685 177.083 175.328 0.116 0.000 1.077 81 H CA 2.005 58.121 56.048 0.114 0.000 1.294 81 H CB -0.073 29.740 29.762 0.086 0.000 1.371 81 H HN 0.063 nan 8.280 nan 0.000 0.491 82 N N -0.332 118.439 118.700 0.117 0.000 2.223 82 N HA -0.188 4.553 4.740 0.000 0.000 0.185 82 N C 1.642 177.138 175.510 -0.022 0.000 1.016 82 N CA 1.152 54.217 53.050 0.025 0.000 0.863 82 N CB -0.700 37.885 38.487 0.164 0.000 0.983 82 N HN 0.481 nan 8.380 nan 0.000 0.429 83 Y N 2.034 122.276 120.300 -0.097 0.000 2.333 83 Y HA -0.179 4.372 4.550 0.000 0.000 0.290 83 Y C 2.113 177.896 175.900 -0.196 0.000 1.144 83 Y CA 1.309 59.245 58.100 -0.273 0.000 1.228 83 Y CB 0.131 38.324 38.460 -0.446 0.000 0.985 83 Y HN 0.030 nan 8.280 nan 0.000 0.542 84 Q N 0.205 119.994 119.800 -0.017 0.000 2.046 84 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 84 Q C 2.416 178.325 176.000 -0.152 0.000 0.975 84 Q CA 1.686 57.449 55.803 -0.067 0.000 0.836 84 Q CB -0.791 27.897 28.738 -0.084 0.000 0.896 84 Q HN 0.535 nan 8.270 nan 0.000 0.428 85 L N 1.017 122.123 121.223 -0.195 0.000 2.012 85 L HA -0.187 4.153 4.340 0.000 0.000 0.210 85 L C 2.278 179.039 176.870 -0.182 0.000 1.073 85 L CA 1.192 55.928 54.840 -0.173 0.000 0.748 85 L CB -0.677 41.286 42.059 -0.160 0.000 0.891 85 L HN 0.189 nan 8.230 nan 0.000 0.431 86 E N 0.200 120.255 120.200 -0.242 0.000 2.160 86 E HA -0.204 4.146 4.350 0.000 0.000 0.195 86 E C 2.219 178.637 176.600 -0.304 0.000 0.991 86 E CA 0.968 57.192 56.400 -0.294 0.000 0.810 86 E CB -0.280 29.143 29.700 -0.460 0.000 0.742 86 E HN 0.284 nan 8.360 nan 0.000 0.466 87 L N 0.829 121.857 121.223 -0.326 0.000 2.265 87 L HA -0.132 4.208 4.340 0.000 0.000 0.215 87 L C 1.941 178.732 176.870 -0.132 0.000 1.117 87 L CA 1.506 56.211 54.840 -0.225 0.000 0.782 87 L CB -0.361 41.611 42.059 -0.146 0.000 0.914 87 L HN 0.052 nan 8.230 nan 0.000 0.441 88 R N -2.261 118.164 120.500 -0.126 0.000 2.362 88 R HA 0.136 4.476 4.340 0.000 0.000 0.227 88 R C 1.165 177.405 176.300 -0.100 0.000 0.905 88 R CA 0.873 56.917 56.100 -0.093 0.000 1.067 88 R CB 0.135 30.386 30.300 -0.082 0.000 1.078 88 R HN 0.476 nan 8.270 nan 0.000 0.516 89 T N -4.092 110.388 114.554 -0.124 0.000 3.236 89 T HA 0.053 4.403 4.350 0.000 0.000 0.146 89 T C 1.782 176.398 174.700 -0.139 0.000 0.898 89 T CA 0.213 62.231 62.100 -0.137 0.000 0.882 89 T CB -0.369 68.403 68.868 -0.160 0.000 1.609 89 T HN -0.196 nan 8.240 nan 0.000 0.316 90 T N 2.872 117.329 114.554 -0.162 0.000 2.653 90 T HA -0.013 4.337 4.350 0.000 0.000 0.268 90 T C 1.825 176.539 174.700 0.023 0.000 1.035 90 T CA 1.779 63.812 62.100 -0.112 0.000 1.154 90 T CB -0.786 68.055 68.868 -0.045 0.000 0.862 90 T HN 0.277 nan 8.240 nan 0.000 0.441 91 L N 0.478 121.675 121.223 -0.043 0.000 2.551 91 L HA 0.022 4.362 4.340 0.000 0.000 0.228 91 L C 2.507 179.392 176.870 0.025 0.000 1.153 91 L CA 0.889 55.722 54.840 -0.013 0.000 0.851 91 L CB -0.334 41.629 42.059 -0.161 0.000 0.959 91 L HN 0.318 nan 8.230 nan 0.000 0.451 92 Q N -0.532 119.271 119.800 0.005 0.000 2.352 92 Q HA 0.058 4.398 4.340 0.000 0.000 0.212 92 Q C 0.718 176.752 176.000 0.057 0.000 0.888 92 Q CA -0.223 55.590 55.803 0.017 0.000 0.934 92 Q CB 0.573 29.299 28.738 -0.020 0.000 1.093 92 Q HN 0.297 nan 8.270 nan 0.000 0.523 93 R N 1.616 122.162 120.500 0.078 0.000 2.484 93 R HA 0.061 4.402 4.340 0.000 0.000 0.293 93 R C -0.785 175.680 176.300 0.276 0.000 1.023 93 R CA 0.668 56.828 56.100 0.100 0.000 1.037 93 R CB 0.353 30.630 30.300 -0.037 0.000 0.951 93 R HN -0.036 nan 8.270 nan 0.000 0.418 94 R N 3.624 124.256 120.500 0.220 0.000 2.531 94 R HA 0.268 4.608 4.340 0.000 0.000 0.293 94 R C -1.527 174.920 176.300 0.246 0.000 1.124 94 R CA -0.632 55.640 56.100 0.287 0.000 0.945 94 R CB 2.242 32.660 30.300 0.197 0.000 1.195 94 R HN 0.326 nan 8.270 nan 0.000 0.433 95 V N 3.045 123.148 119.914 0.316 0.000 2.357 95 V HA 0.221 4.341 4.120 0.000 0.000 0.284 95 V C 0.198 176.384 176.094 0.153 0.000 1.018 95 V CA -0.851 61.572 62.300 0.204 0.000 0.841 95 V CB 1.563 33.506 31.823 0.199 0.000 0.991 95 V HN 0.660 nan 8.190 nan 0.000 0.437 96 E N 6.967 127.221 120.200 0.090 0.000 2.376 96 E HA 0.149 4.499 4.350 0.000 0.000 0.266 96 E C -2.225 174.372 176.600 -0.005 0.000 1.009 96 E CA -1.252 55.159 56.400 0.018 0.000 0.902 96 E CB 0.603 30.320 29.700 0.027 0.000 0.972 96 E HN 0.481 nan 8.360 nan 0.000 0.439 97 P HA -0.022 nan 4.420 nan 0.000 0.274 97 P C -0.477 176.828 177.300 0.008 0.000 1.231 97 P CA -0.312 62.790 63.100 0.003 0.000 0.790 97 P CB 0.781 32.364 31.700 -0.195 0.000 0.951 98 T N -0.839 113.749 114.554 0.057 0.000 2.799 98 T HA 0.442 4.792 4.350 0.000 0.000 0.286 98 T C -0.164 174.554 174.700 0.029 0.000 0.973 98 T CA -0.630 61.491 62.100 0.035 0.000 1.035 98 T CB 0.375 69.270 68.868 0.045 0.000 0.932 98 T HN 0.131 nan 8.240 nan 0.000 0.469 99 V N 4.197 124.113 119.914 0.005 0.000 2.384 99 V HA 0.585 4.705 4.120 0.000 0.000 0.287 99 V C 0.216 176.322 176.094 0.020 0.000 1.020 99 V CA -0.610 61.687 62.300 -0.006 0.000 0.850 99 V CB 1.535 33.328 31.823 -0.051 0.000 0.987 99 V HN 1.147 nan 8.190 nan 0.000 0.436 100 T N 6.033 120.609 114.554 0.037 0.000 2.893 100 T HA 0.699 5.049 4.350 0.000 0.000 0.293 100 T C -0.522 174.229 174.700 0.084 0.000 1.027 100 T CA -0.309 61.829 62.100 0.063 0.000 0.988 100 T CB 1.643 70.549 68.868 0.063 0.000 1.043 100 T HN 0.383 nan 8.240 nan 0.000 0.461 101 I N 2.663 123.307 120.570 0.124 0.000 2.530 101 I HA 0.665 4.836 4.170 0.000 0.000 0.297 101 I C -0.245 175.936 176.117 0.105 0.000 1.011 101 I CA -0.705 60.686 61.300 0.152 0.000 1.107 101 I CB 2.044 40.201 38.000 0.263 0.000 1.285 101 I HN 0.760 nan 8.210 nan 0.000 0.436 102 S N 5.611 121.312 115.700 0.002 0.000 2.563 102 S HA 0.543 5.014 4.470 0.000 0.000 0.279 102 S C -3.056 171.444 174.600 -0.168 0.000 1.155 102 S CA -1.124 57.054 58.200 -0.037 0.000 0.928 102 S CB 2.116 65.329 63.200 0.021 0.000 1.107 102 S HN 0.325 nan 8.310 nan 0.000 0.462 103 P HA 0.574 nan 4.420 nan 0.000 0.276 103 P C -0.590 176.624 177.300 -0.144 0.000 1.261 103 P CA -0.346 62.581 63.100 -0.289 0.000 0.800 103 P CB 1.117 32.636 31.700 -0.301 0.000 1.066 114 L N 1.181 122.247 121.223 -0.262 0.000 2.482 114 L HA 0.625 4.965 4.340 0.000 0.000 0.269 114 L C -1.942 174.701 176.870 -0.378 0.000 0.967 114 L CA -0.437 54.225 54.840 -0.297 0.000 0.851 114 L CB 1.370 43.312 42.059 -0.195 0.000 1.242 114 L HN 0.504 nan 8.230 nan 0.000 0.404 115 L N 5.648 126.564 121.223 -0.511 0.000 2.275 115 L HA 0.574 4.914 4.340 0.000 0.000 0.288 115 L C -0.456 176.268 176.870 -0.243 0.000 1.046 115 L CA -0.180 54.340 54.840 -0.534 0.000 0.805 115 L CB 1.767 43.326 42.059 -0.834 0.000 1.193 115 L HN 0.332 nan 8.230 nan 0.000 0.426 116 V N 2.985 122.855 119.914 -0.074 0.000 2.370 116 V HA 0.261 4.381 4.120 0.000 0.000 0.283 116 V C -0.190 176.032 176.094 0.214 0.000 1.023 116 V CA -0.654 61.695 62.300 0.082 0.000 0.857 116 V CB 1.537 33.373 31.823 0.022 0.000 0.985 116 V HN 0.870 nan 8.190 nan 0.000 0.443 117 c N 5.412 124.215 118.600 0.337 0.000 2.223 117 c HA 0.539 5.109 4.570 0.000 0.000 0.324 117 c C 0.786 174.936 174.090 0.101 0.000 1.196 117 c CA -0.362 56.084 56.329 0.194 0.000 1.628 117 c CB -0.594 41.916 42.510 -0.000 0.000 2.229 117 c HN 0.878 nan 8.230 nan 0.000 0.486 118 S N 4.652 120.400 115.700 0.079 0.000 2.411 118 S HA 0.366 4.836 4.470 0.000 0.000 0.294 118 S C -0.218 174.425 174.600 0.071 0.000 1.115 118 S CA -0.381 57.866 58.200 0.078 0.000 1.071 118 S CB 0.833 64.076 63.200 0.071 0.000 0.967 118 S HN 0.655 nan 8.310 nan 0.000 0.488 119 V N 4.842 124.817 119.914 0.101 0.000 2.294 119 V HA 0.422 4.542 4.120 0.000 0.000 0.272 119 V C 0.576 176.848 176.094 0.297 0.000 1.027 119 V CA -0.632 61.741 62.300 0.121 0.000 0.823 119 V CB 0.598 32.433 31.823 0.020 0.000 1.030 119 V HN 0.946 nan 8.190 nan 0.000 0.457 120 T N -0.085 114.610 114.554 0.234 0.000 2.942 120 T HA 0.556 4.906 4.350 0.000 0.000 0.289 120 T C -0.238 174.580 174.700 0.195 0.000 1.044 120 T CA -0.586 61.632 62.100 0.196 0.000 1.023 120 T CB 1.625 70.551 68.868 0.096 0.000 1.123 120 T HN 0.502 nan 8.240 nan 0.000 0.512 121 D N 0.405 120.838 120.400 0.054 0.000 2.697 121 D HA -0.127 4.513 4.640 0.000 0.000 0.238 121 D C -0.411 175.952 176.300 0.106 0.000 1.152 121 D CA 1.156 55.171 54.000 0.025 0.000 0.666 121 D CB -1.724 39.103 40.800 0.044 0.000 1.037 121 D HN 0.638 nan 8.370 nan 0.000 0.423 122 F N -1.602 118.391 119.950 0.071 0.000 2.598 122 F HA 0.797 5.324 4.527 0.000 0.000 0.327 122 F C -0.663 175.316 175.800 0.299 0.000 1.057 122 F CA -1.470 56.552 58.000 0.037 0.000 0.957 122 F CB 1.610 40.456 39.000 -0.258 0.000 1.278 122 F HN -0.098 nan 8.300 nan 0.000 0.484 123 Y N 2.085 122.656 120.300 0.452 0.000 2.474 123 Y HA 0.462 5.012 4.550 0.000 0.000 0.326 123 Y C -2.922 173.328 175.900 0.584 0.000 1.160 123 Y CA -2.128 56.288 58.100 0.527 0.000 1.056 123 Y CB 2.385 41.034 38.460 0.314 0.000 1.330 123 Y HN 0.529 nan 8.280 nan 0.000 0.447 124 P HA 0.204 nan 4.420 nan 0.000 0.293 124 P C -0.086 177.244 177.300 0.050 0.000 1.298 124 P CA 0.550 63.386 63.100 -0.441 0.000 0.757 124 P CB 0.876 32.361 31.700 -0.359 0.000 1.262 125 A N -1.008 121.615 122.820 -0.329 0.000 1.969 125 A HA -0.132 4.188 4.320 0.000 0.000 0.218 125 A C 1.052 178.567 177.584 -0.115 0.000 1.169 125 A CA 1.144 52.851 52.037 -0.551 0.000 0.635 125 A CB -1.329 17.057 19.000 -1.024 0.000 0.810 125 A HN 0.562 nan 8.150 nan 0.000 0.445 126 Q N -0.372 119.352 119.800 -0.126 0.000 2.239 126 Q HA 0.515 4.856 4.340 0.000 0.000 0.286 126 Q C -0.466 175.492 176.000 -0.070 0.000 1.102 126 Q CA 0.996 56.734 55.803 -0.109 0.000 0.936 126 Q CB 0.337 28.988 28.738 -0.145 0.000 1.127 126 Q HN 0.608 nan 8.270 nan 0.000 0.380 127 I N 1.450 121.990 120.570 -0.051 0.000 2.984 127 I HA 0.514 4.685 4.170 0.000 0.000 0.303 127 I C -1.797 174.275 176.117 -0.074 0.000 1.381 127 I CA -1.055 60.197 61.300 -0.080 0.000 0.988 127 I CB 2.013 39.873 38.000 -0.233 0.000 1.307 127 I HN 0.345 nan 8.210 nan 0.000 0.460 128 K N 4.863 125.218 120.400 -0.076 0.000 2.541 128 K HA 0.661 4.981 4.320 0.000 0.000 0.250 128 K C -2.149 174.433 176.600 -0.030 0.000 0.950 128 K CA -0.409 55.859 56.287 -0.032 0.000 0.805 128 K CB 1.833 34.336 32.500 0.004 0.000 1.166 128 K HN 0.285 nan 8.250 nan 0.000 0.430 129 V N 5.063 124.960 119.914 -0.028 0.000 2.448 129 V HA 0.633 4.753 4.120 0.000 0.000 0.295 129 V C -0.347 175.737 176.094 -0.017 0.000 1.025 129 V CA -0.816 61.456 62.300 -0.047 0.000 0.859 129 V CB 1.657 33.426 31.823 -0.089 0.000 0.988 129 V HN 0.674 nan 8.190 nan 0.000 0.431 130 R N 2.583 123.088 120.500 0.008 0.000 2.686 130 R HA 0.488 4.828 4.340 0.000 0.000 0.283 130 R C -1.689 174.557 176.300 -0.090 0.000 0.978 130 R CA -0.536 55.546 56.100 -0.029 0.000 0.897 130 R CB 2.467 32.764 30.300 -0.004 0.000 1.192 130 R HN 0.649 nan 8.270 nan 0.000 0.457 131 W N 2.167 123.390 121.300 -0.129 0.000 2.438 131 W HA 0.458 5.118 4.660 0.000 0.000 0.324 131 W C -0.624 175.729 176.519 -0.278 0.000 1.119 131 W CA -0.160 57.162 57.345 -0.039 0.000 1.221 131 W CB 1.028 30.485 29.460 -0.005 0.000 1.253 131 W HN 0.347 nan 8.180 nan 0.000 0.555 132 F N 2.031 122.248 119.950 0.445 0.000 2.565 132 F HA 0.444 4.971 4.527 0.000 0.000 0.313 132 F C -0.036 175.902 175.800 0.229 0.000 1.091 132 F CA -1.278 56.869 58.000 0.244 0.000 0.915 132 F CB 2.088 41.157 39.000 0.116 0.000 1.208 132 F HN 0.109 nan 8.300 nan 0.000 0.453 133 R N 3.395 124.038 120.500 0.238 0.000 2.352 133 R HA 0.322 4.662 4.340 0.000 0.000 0.304 133 R C -0.799 175.469 176.300 -0.053 0.000 1.104 133 R CA -0.353 55.697 56.100 -0.085 0.000 0.991 133 R CB 0.089 30.339 30.300 -0.083 0.000 1.140 133 R HN 0.822 nan 8.270 nan 0.000 0.540 134 N N 3.301 121.955 118.700 -0.077 0.000 2.696 134 N HA -0.275 4.465 4.740 0.000 0.000 0.256 134 N C 0.158 175.684 175.510 0.027 0.000 1.031 134 N CA 1.725 54.753 53.050 -0.038 0.000 0.730 134 N CB -1.589 36.856 38.487 -0.070 0.000 0.894 134 N HN 1.013 nan 8.380 nan 0.000 0.544 135 D N -4.435 116.006 120.400 0.069 0.000 2.495 135 D HA -0.230 4.410 4.640 0.000 0.000 0.175 135 D C 0.378 176.808 176.300 0.217 0.000 1.040 135 D CA 2.578 56.623 54.000 0.074 0.000 1.049 135 D CB -1.734 nan 40.800 nan 0.000 1.105 135 D HN 1.176 nan 8.370 nan 0.000 0.457 136 Q N 0.110 120.040 119.800 0.216 0.000 2.278 136 Q HA 0.637 4.978 4.340 0.000 0.000 0.257 136 Q C -0.030 176.072 176.000 0.169 0.000 0.928 136 Q CA 0.474 56.386 55.803 0.180 0.000 0.932 136 Q CB 0.772 nan 28.738 nan 0.000 1.221 136 Q HN 0.963 nan 8.270 nan 0.000 0.434 137 E N 1.816 122.022 120.200 0.009 0.000 2.360 137 E HA 0.176 4.526 4.350 0.000 0.000 0.269 137 E C -0.725 175.751 176.600 -0.205 0.000 1.022 137 E CA -0.235 55.888 56.400 -0.462 0.000 0.887 137 E CB 0.641 30.006 29.700 -0.558 0.000 0.990 137 E HN 0.622 nan 8.360 nan 0.000 0.426 138 E N 2.910 123.004 120.200 -0.176 0.000 2.151 138 E HA 0.134 4.484 4.350 0.000 0.000 0.275 138 E C 0.078 176.653 176.600 -0.043 0.000 0.936 138 E CA -0.189 56.184 56.400 -0.045 0.000 0.777 138 E CB 1.923 31.645 29.700 0.037 0.000 1.108 138 E HN 0.751 nan 8.360 nan 0.000 0.401 139 T N -1.560 112.973 114.554 -0.035 0.000 2.989 139 T HA 0.292 4.642 4.350 0.000 0.000 0.250 139 T C 0.826 175.515 174.700 -0.018 0.000 0.981 139 T CA -0.028 62.058 62.100 -0.023 0.000 0.980 139 T CB 0.400 69.249 68.868 -0.031 0.000 1.133 139 T HN 0.345 nan 8.240 nan 0.000 0.489 140 A N 0.797 123.604 122.820 -0.023 0.000 2.362 140 A HA 0.643 4.963 4.320 0.000 0.000 0.276 140 A C 1.522 179.082 177.584 -0.041 0.000 1.153 140 A CA 0.191 52.213 52.037 -0.026 0.000 0.813 140 A CB -0.713 18.275 19.000 -0.020 0.000 1.081 140 A HN 1.531 nan 8.150 nan 0.000 0.507 141 G N 1.120 109.891 108.800 -0.049 0.000 2.175 141 G HA2 -0.141 3.819 3.960 0.000 0.000 0.244 141 G HA3 -0.141 3.819 3.960 0.000 0.000 0.244 141 G C 0.075 174.915 174.900 -0.099 0.000 0.982 141 G CA 0.073 45.125 45.100 -0.079 0.000 0.641 141 G HN 1.337 nan 8.290 nan 0.000 0.527 142 V N 0.981 120.860 119.914 -0.059 0.000 2.427 142 V HA 0.689 4.809 4.120 0.000 0.000 0.286 142 V C 0.290 176.382 176.094 -0.003 0.000 1.034 142 V CA -0.630 61.653 62.300 -0.030 0.000 0.893 142 V CB 1.808 33.656 31.823 0.042 0.000 0.982 142 V HN 0.363 nan 8.190 nan 0.000 0.452 143 V N 3.613 123.531 119.914 0.006 0.000 2.638 143 V HA 0.611 4.731 4.120 0.000 0.000 0.306 143 V C -0.205 175.918 176.094 0.047 0.000 1.052 143 V CA -0.370 61.939 62.300 0.015 0.000 0.885 143 V CB 2.014 33.832 31.823 -0.008 0.000 0.999 143 V HN 0.844 nan 8.190 nan 0.000 0.424 144 S N 2.813 118.542 115.700 0.048 0.000 2.513 144 S HA 0.727 5.197 4.470 0.000 0.000 0.299 144 S C 0.067 174.694 174.600 0.046 0.000 1.087 144 S CA -0.126 58.111 58.200 0.061 0.000 1.012 144 S CB 1.796 65.034 63.200 0.064 0.000 1.044 144 S HN 1.079 nan 8.310 nan 0.000 0.485 145 T N 2.415 117.000 114.554 0.052 0.000 2.788 145 T HA 0.580 4.931 4.350 0.000 0.000 0.287 145 T C -2.431 172.297 174.700 0.046 0.000 1.007 145 T CA -1.250 60.876 62.100 0.044 0.000 1.005 145 T CB 0.428 69.326 68.868 0.049 0.000 1.012 145 T HN 0.534 nan 8.240 nan 0.000 0.530 146 P HA 0.286 nan 4.420 nan 0.000 0.279 146 P C -0.333 176.998 177.300 0.051 0.000 1.276 146 P CA -0.870 62.252 63.100 0.036 0.000 0.801 146 P CB 0.416 32.131 31.700 0.025 0.000 1.127 147 L N 0.714 121.962 121.223 0.042 0.000 2.499 147 L HA 0.112 4.452 4.340 0.000 0.000 0.273 147 L C -0.185 176.730 176.870 0.076 0.000 1.195 147 L CA 0.527 55.400 54.840 0.054 0.000 0.882 147 L CB -0.856 41.182 42.059 -0.034 0.000 1.133 147 L HN 0.148 nan 8.230 nan 0.000 0.483 148 I N 5.779 126.416 120.570 0.111 0.000 2.354 148 I HA 0.399 4.569 4.170 0.000 0.000 0.292 148 I C 0.124 176.342 176.117 0.169 0.000 0.989 148 I CA -0.635 60.728 61.300 0.104 0.000 1.188 148 I CB 1.269 39.305 38.000 0.061 0.000 1.342 148 I HN 0.601 nan 8.210 nan 0.000 0.457 149 R N 5.397 125.982 120.500 0.142 0.000 2.221 149 R HA 0.270 4.610 4.340 0.000 0.000 0.327 149 R C 0.239 176.478 176.300 -0.102 0.000 1.033 149 R CA -0.404 55.719 56.100 0.039 0.000 0.887 149 R CB 0.656 30.989 30.300 0.056 0.000 1.057 149 R HN 0.592 nan 8.270 nan 0.000 0.455 150 N N 2.864 121.439 118.700 -0.208 0.000 2.446 150 N HA 0.020 4.760 4.740 0.000 0.000 0.179 150 N C 1.047 176.458 175.510 -0.165 0.000 1.054 150 N CA 1.033 53.988 53.050 -0.157 0.000 0.905 150 N CB 0.508 38.904 38.487 -0.152 0.000 0.973 150 N HN 0.927 nan 8.380 nan 0.000 0.448 151 G N 1.604 110.255 108.800 -0.247 0.000 2.199 151 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 151 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 151 G C 0.031 174.800 174.900 -0.217 0.000 0.982 151 G CA 0.583 45.543 45.100 -0.233 0.000 0.632 151 G HN 0.534 nan 8.290 nan 0.000 0.529 152 D N -1.549 118.748 120.400 -0.172 0.000 2.643 152 D HA 0.317 4.957 4.640 0.000 0.000 0.244 152 D C 0.652 176.997 176.300 0.075 0.000 1.257 152 D CA -0.990 52.995 54.000 -0.025 0.000 0.831 152 D CB -0.878 39.916 40.800 -0.009 0.000 1.043 152 D HN 0.698 nan 8.370 nan 0.000 0.488 153 W N 0.201 121.348 121.300 -0.256 0.000 3.653 153 W HA -0.226 4.434 4.660 0.000 0.000 0.339 153 W C -0.110 176.238 176.519 -0.284 0.000 1.296 153 W CA 0.815 57.963 57.345 -0.329 0.000 0.693 153 W CB -2.573 26.663 29.460 -0.374 0.000 2.388 153 W HN 0.344 nan 8.180 nan 0.000 1.300 154 T N -3.269 111.143 114.554 -0.236 0.000 2.868 154 T HA 0.827 5.177 4.350 0.000 0.000 0.306 154 T C -0.639 173.700 174.700 -0.603 0.000 1.224 154 T CA -0.981 60.983 62.100 -0.226 0.000 1.012 154 T CB 2.305 71.107 68.868 -0.110 0.000 1.221 154 T HN -0.025 nan 8.240 nan 0.000 0.499 155 F N 0.486 120.169 119.950 -0.446 0.000 2.639 155 F HA 0.781 5.308 4.527 0.000 0.000 0.339 155 F C 0.092 175.372 175.800 -0.866 0.000 1.071 155 F CA -0.897 56.727 58.000 -0.628 0.000 0.994 155 F CB 2.253 40.820 39.000 -0.721 0.000 1.341 155 F HN 0.933 nan 8.300 nan 0.000 0.498 156 Q N 0.917 120.573 119.800 -0.239 0.000 2.482 156 Q HA 0.778 5.118 4.340 0.000 0.000 0.286 156 Q C -1.981 174.124 176.000 0.176 0.000 1.007 156 Q CA -0.981 54.815 55.803 -0.012 0.000 0.801 156 Q CB 3.349 32.100 28.738 0.022 0.000 1.455 156 Q HN 0.800 nan 8.270 nan 0.000 0.398 157 I N 1.521 122.260 120.570 0.281 0.000 2.722 157 I HA 0.402 4.572 4.170 0.000 0.000 0.292 157 I C -2.143 174.065 176.117 0.151 0.000 1.267 157 I CA -1.133 60.290 61.300 0.205 0.000 1.036 157 I CB 2.066 40.208 38.000 0.237 0.000 1.281 157 I HN 0.671 nan 8.210 nan 0.000 0.423 158 L N 7.831 129.120 121.223 0.111 0.000 2.298 158 L HA 0.519 4.859 4.340 0.000 0.000 0.284 158 L C -0.680 176.255 176.870 0.109 0.000 1.013 158 L CA -0.547 54.354 54.840 0.101 0.000 0.824 158 L CB 1.649 43.755 42.059 0.079 0.000 1.221 158 L HN 0.253 nan 8.230 nan 0.000 0.418 159 V N 4.904 124.905 119.914 0.145 0.000 2.328 159 V HA 0.482 4.602 4.120 0.000 0.000 0.278 159 V C 0.253 176.553 176.094 0.344 0.000 1.021 159 V CA -0.481 61.945 62.300 0.210 0.000 0.838 159 V CB 1.176 33.111 31.823 0.186 0.000 0.999 159 V HN 0.688 nan 8.190 nan 0.000 0.447 160 M N 5.509 125.225 119.600 0.194 0.000 2.423 160 M HA 0.627 5.107 4.480 0.000 0.000 0.335 160 M C -0.943 175.287 176.300 -0.117 0.000 1.177 160 M CA -0.674 54.664 55.300 0.062 0.000 1.038 160 M CB 1.938 34.531 32.600 -0.011 0.000 1.641 160 M HN 0.482 nan 8.290 nan 0.000 0.455 161 L N 2.485 123.460 121.223 -0.413 0.000 2.406 161 L HA 0.487 4.827 4.340 0.000 0.000 0.272 161 L C -0.810 175.763 176.870 -0.494 0.000 0.980 161 L CA -0.344 54.120 54.840 -0.627 0.000 0.831 161 L CB 1.640 42.866 42.059 -1.388 0.000 1.253 161 L HN 0.633 nan 8.230 nan 0.000 0.406 162 E N 5.062 125.067 120.200 -0.325 0.000 2.289 162 E HA 0.634 4.984 4.350 0.000 0.000 0.278 162 E C -0.912 175.524 176.600 -0.273 0.000 1.032 162 E CA -0.110 56.136 56.400 -0.257 0.000 0.854 162 E CB 0.772 30.375 29.700 -0.162 0.000 1.046 162 E HN 0.582 nan 8.360 nan 0.000 0.409 163 M N 1.219 120.649 119.600 -0.282 0.000 2.773 163 M HA 0.475 4.955 4.480 0.000 0.000 0.270 163 M C -1.096 175.101 176.300 -0.173 0.000 1.238 163 M CA -0.720 54.429 55.300 -0.252 0.000 0.832 163 M CB 1.599 33.922 32.600 -0.462 0.000 1.672 163 M HN 0.068 nan 8.290 nan 0.000 0.480 164 T N 2.247 116.752 114.554 -0.081 0.000 2.788 164 T HA 0.649 4.999 4.350 0.000 0.000 0.296 164 T C -2.678 172.048 174.700 0.042 0.000 1.009 164 T CA -0.902 61.187 62.100 -0.019 0.000 0.949 164 T CB 0.701 69.575 68.868 0.011 0.000 0.946 164 T HN 0.585 nan 8.240 nan 0.000 0.453 165 P HA 0.151 nan 4.420 nan 0.000 0.267 165 P C -0.910 176.473 177.300 0.139 0.000 1.209 165 P CA -0.236 62.952 63.100 0.146 0.000 0.763 165 P CB 0.771 32.567 31.700 0.159 0.000 0.816 166 Q N 1.498 121.405 119.800 0.179 0.000 2.315 166 Q HA 0.371 4.712 4.340 0.000 0.000 0.273 166 Q C -0.528 175.534 176.000 0.104 0.000 1.053 166 Q CA -1.109 54.766 55.803 0.120 0.000 0.817 166 Q CB 2.543 31.347 28.738 0.110 0.000 1.326 166 Q HN 0.290 nan 8.270 nan 0.000 0.423 167 R N 0.199 120.734 120.500 0.058 0.000 2.570 167 R HA 0.284 4.624 4.340 0.000 0.000 0.277 167 R C 1.032 177.346 176.300 0.024 0.000 1.039 167 R CA 2.208 58.325 56.100 0.029 0.000 1.065 167 R CB -0.105 30.203 30.300 0.013 0.000 0.964 167 R HN 0.923 nan 8.270 nan 0.000 0.428 168 G N 2.622 111.428 108.800 0.009 0.000 2.279 168 G HA2 -0.237 3.723 3.960 0.000 0.000 0.223 168 G HA3 -0.237 3.723 3.960 0.000 0.000 0.223 168 G C -0.424 174.474 174.900 -0.003 0.000 1.015 168 G CA 0.070 45.170 45.100 -0.000 0.000 0.621 168 G HN 0.631 nan 8.290 nan 0.000 0.506 169 D N 0.924 121.337 120.400 0.022 0.000 2.425 169 D HA 0.451 5.091 4.640 0.000 0.000 0.247 169 D C 0.207 176.497 176.300 -0.017 0.000 1.147 169 D CA 0.409 54.395 54.000 -0.022 0.000 0.879 169 D CB 1.743 42.591 40.800 0.080 0.000 1.179 169 D HN 0.217 nan 8.370 nan 0.000 0.456 170 V N 4.288 124.127 119.914 -0.125 0.000 2.350 170 V HA 0.191 4.311 4.120 0.000 0.000 0.285 170 V C -0.699 175.360 176.094 -0.058 0.000 1.014 170 V CA -0.769 61.526 62.300 -0.008 0.000 0.831 170 V CB 0.432 32.258 31.823 0.005 0.000 1.000 170 V HN 0.353 nan 8.190 nan 0.000 0.433 171 Y N 2.510 123.005 120.300 0.324 0.000 2.320 171 Y HA 0.598 5.148 4.550 0.000 0.000 0.334 171 Y C 0.708 176.923 175.900 0.525 0.000 1.055 171 Y CA -0.215 58.154 58.100 0.448 0.000 1.143 171 Y CB 2.015 40.754 38.460 0.466 0.000 1.193 171 Y HN 0.572 nan 8.280 nan 0.000 0.477 172 T N 2.746 117.672 114.554 0.620 0.000 2.861 172 T HA 0.352 4.702 4.350 0.000 0.000 0.287 172 T C -1.237 173.560 174.700 0.163 0.000 1.003 172 T CA -0.603 61.723 62.100 0.376 0.000 0.977 172 T CB 0.676 69.677 68.868 0.222 0.000 0.996 172 T HN 0.807 nan 8.240 nan 0.000 0.448 173 c N 6.470 124.937 118.600 -0.221 0.000 2.265 173 c HA 0.523 5.093 4.570 0.000 0.000 0.332 173 c C -0.100 173.894 174.090 -0.160 0.000 1.248 173 c CA -0.569 55.393 56.329 -0.611 0.000 1.727 173 c CB -1.220 40.817 42.510 -0.789 0.000 2.348 173 c HN 0.982 nan 8.230 nan 0.000 0.519 174 H N 5.289 124.283 119.070 -0.128 0.000 2.504 174 H HA 0.593 5.149 4.556 0.000 0.000 0.322 174 H C -1.353 173.938 175.328 -0.062 0.000 1.055 174 H CA -0.104 55.934 56.048 -0.016 0.000 1.231 174 H CB 1.452 31.333 29.762 0.198 0.000 1.417 174 H HN 0.541 nan 8.280 nan 0.000 0.472 175 V N 6.013 125.732 119.914 -0.325 0.000 2.487 175 V HA 0.239 4.359 4.120 0.000 0.000 0.298 175 V C -0.287 175.648 176.094 -0.264 0.000 1.028 175 V CA -0.753 61.402 62.300 -0.241 0.000 0.860 175 V CB 1.907 33.597 31.823 -0.221 0.000 0.991 175 V HN 0.771 nan 8.190 nan 0.000 0.427 176 E N 3.900 124.014 120.200 -0.143 0.000 2.176 176 E HA 0.561 4.911 4.350 0.000 0.000 0.267 176 E C -1.133 175.445 176.600 -0.037 0.000 0.893 176 E CA -0.581 55.767 56.400 -0.086 0.000 0.761 176 E CB 2.023 31.712 29.700 -0.018 0.000 1.133 176 E HN 0.725 nan 8.360 nan 0.000 0.409 177 H N 3.155 122.141 119.070 -0.139 0.000 3.038 177 H HA 0.166 4.722 4.556 0.000 0.000 0.362 177 H C -2.375 172.914 175.328 -0.066 0.000 1.167 177 H CA -1.954 54.013 56.048 -0.134 0.000 1.197 177 H CB 2.311 31.952 29.762 -0.203 0.000 1.840 177 H HN 0.199 nan 8.280 nan 0.000 0.540 178 P HA -0.191 nan 4.420 nan 0.000 0.218 178 P C 1.238 178.491 177.300 -0.079 0.000 1.146 178 P CA 2.178 65.099 63.100 -0.298 0.000 0.820 178 P CB 0.197 31.681 31.700 -0.359 0.000 0.778 179 S N -2.207 113.566 115.700 0.123 0.000 2.562 179 S HA 0.035 4.505 4.470 0.000 0.000 0.221 179 S C 0.653 175.330 174.600 0.127 0.000 0.975 179 S CA 0.142 58.468 58.200 0.211 0.000 0.918 179 S CB -0.795 62.617 63.200 0.353 0.000 0.772 179 S HN 0.045 nan 8.310 nan 0.000 0.531 180 L N 2.697 123.978 121.223 0.097 0.000 2.265 180 L HA 0.332 4.672 4.340 0.000 0.000 0.289 180 L C 1.673 178.547 176.870 0.006 0.000 1.033 180 L CA -0.686 54.175 54.840 0.035 0.000 0.814 180 L CB 1.483 43.547 42.059 0.008 0.000 1.203 180 L HN 0.289 nan 8.230 nan 0.000 0.423 181 Q N 2.288 122.090 119.800 0.003 0.000 2.096 181 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 181 Q C 0.383 176.375 176.000 -0.012 0.000 0.982 181 Q CA 1.271 57.072 55.803 -0.003 0.000 0.850 181 Q CB -0.034 28.703 28.738 -0.002 0.000 0.901 181 Q HN 0.655 nan 8.270 nan 0.000 0.422 182 S N 0.269 115.956 115.700 -0.022 0.000 2.569 182 S HA 0.591 5.061 4.470 0.000 0.000 0.280 182 S C -2.858 171.700 174.600 -0.069 0.000 1.111 182 S CA -1.815 56.364 58.200 -0.035 0.000 0.887 182 S CB 1.985 65.168 63.200 -0.029 0.000 1.095 182 S HN 0.068 nan 8.310 nan 0.000 0.476 183 P HA 0.244 nan 4.420 nan 0.000 0.268 183 P C -0.714 176.445 177.300 -0.234 0.000 1.205 183 P CA -0.182 62.771 63.100 -0.245 0.000 0.771 183 P CB 0.364 31.788 31.700 -0.460 0.000 0.858 184 I N 2.745 123.173 120.570 -0.236 0.000 2.428 184 I HA 0.196 4.366 4.170 0.000 0.000 0.289 184 I C 0.860 176.864 176.117 -0.188 0.000 1.019 184 I CA 0.158 61.358 61.300 -0.166 0.000 1.351 184 I CB 1.082 39.004 38.000 -0.129 0.000 1.412 184 I HN 0.415 nan 8.210 nan 0.000 0.513 185 T N 3.170 117.659 114.554 -0.109 0.000 2.881 185 T HA 0.689 5.040 4.350 0.000 0.000 0.290 185 T C -0.730 173.956 174.700 -0.023 0.000 1.000 185 T CA -0.736 61.326 62.100 -0.064 0.000 0.978 185 T CB 1.694 70.546 68.868 -0.027 0.000 0.997 185 T HN 0.181 nan 8.240 nan 0.000 0.443 186 V N 3.338 123.247 119.914 -0.008 0.000 2.531 186 V HA 0.564 4.685 4.120 0.000 0.000 0.301 186 V C -0.126 176.035 176.094 0.112 0.000 1.034 186 V CA -0.922 61.403 62.300 0.042 0.000 0.865 186 V CB 1.520 33.362 31.823 0.031 0.000 0.995 186 V HN 1.100 nan 8.190 nan 0.000 0.424 187 E N 3.472 123.764 120.200 0.153 0.000 2.212 187 E HA 0.624 4.974 4.350 0.000 0.000 0.270 187 E C -1.485 175.313 176.600 0.330 0.000 0.956 187 E CA -0.851 55.694 56.400 0.241 0.000 0.825 187 E CB 2.424 32.218 29.700 0.158 0.000 1.167 187 E HN 0.578 nan 8.360 nan 0.000 0.400 188 W N 3.255 124.700 121.300 0.241 0.000 2.785 188 W HA 0.379 5.040 4.660 0.000 0.000 0.333 188 W C -1.166 175.491 176.519 0.229 0.000 1.062 188 W CA -0.771 56.705 57.345 0.219 0.000 1.233 188 W CB 1.521 31.135 29.460 0.258 0.000 1.413 188 W HN 0.626 nan 8.180 nan 0.000 0.489 189 R N 4.568 124.675 120.500 -0.654 0.000 2.637 189 R HA 0.871 5.211 4.340 0.000 0.000 0.291 189 R C -0.556 175.127 176.300 -1.027 0.000 0.963 189 R CA -0.539 55.248 56.100 -0.521 0.000 0.901 189 R CB 0.767 30.892 30.300 -0.292 0.000 1.160 189 R HN 0.562 nan 8.270 nan 0.000 0.457 190 A N 0.000 122.564 122.820 -0.427 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.889 52.037 -0.247 0.000 0.836 190 A CB 0.000 19.066 19.000 0.111 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486